[Pw_forum] PlotPhon Questions...Again

W2AGZ w2agz at w2agz.com
Tue Nov 29 07:58:39 CET 2011

A few weeks ago I posted a request for information on the pw.x, ph.x and
q2r.x input files used to create the Al444.fc file employed in the relevant
PlotPhon example.  I did receive some feedback on "how to use" PlotPhon, but
that was not what I was after.  In addition, I am particularly interested in
the protocol used to create the various templates in the its (PlotPhon)
Include directory.   For example, the opening comments to the Fortran source
file, K_for_bands.f90,  in the PlotPhon package, contains the statement, in
effect, that "the basis vectors for the reciprocal lattice are taken from
scf.out."  It seems clear this was not the case for Al444.at least not that
I could discern from other QE examples addressing Al.e.g., Example07.
Moreover,  the text file for "Al444 fcc Include" seems not to follow the
usual Bouchardt-Smoluchosky-Wigner (sorry for the spelling.I've been out of
graduate school a long time) notation and respective high symmetry k-vector
lengths for the fcc lattice.at least as set out in the Setyawan-Curtarolo
review  (ComMatSci 49 (2010) 299-312).  And I was unable to reproduce the
contents of "ph.grid" using the k-path tool of XCrySDen applied to fcc Al.
Is there today a generally agreed-upon standard formulation for space
groups, especially for those symmetries less than cubic, hexagonal,
tetragonal, and orthorhombic?  Say on the Bilbao website, or those for DFT
resources other than QE (VASP, Crystal, CASTEP.)?  And conversion tools to
switch back and forth between POSCAR, CIF, "pw.x input," and whatever?


Sorry for the above polemic and my likely ignorance in overlooking possibly
important resources.


Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

Staff Associate, Jet Propulsion Laboratory, NASA (2011)

Visiting Scholar, Applied Physics, Stanford (2005-2008)

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

Principal, W2AGZ Technologies

 <mailto:w2agz at w2agz.com> w2agz at w2agz.com

 <http://www.w2agz.com/> http://www.w2agz.com






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